MMsINC Database Search


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MMsINC code: MMs00538292

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(OCC)=O

InChI:

InChI=1/C20H22N2O6/c1-4-28-19(23)12-17(14-7-9-16(27-3)10-8-14)21-20(24)15-6-5-13(2)18(11-15)22(25)26/h5-11,17H,4,12H2,1-3H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8587 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.91729	SlogP: 3.43162	Reactive groups: 1

Topological Properties
Globularity: 0.0639016	Sterimol/B1: 2.32018	Sterimol/B2: 2.40795	Sterimol/B3: 5.18919
Sterimol/B4: 11.5453	Sterimol/L: 16.9653

Surface and Volume Properties
Accessible surface: 666.017	Positive charged surface: 401.787	Negative charged surface: 264.23	Volume: 359.5
Hydrophobic surface: 501.908	Hydrophilic surface: 164.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.